2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile

C22H19NO4 — CID 8831061

IUPAC2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCCc1c(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)oc2ccccc12
InChIInChI=1S/C22H19NO4/c1-3-16-17-6-4-5-7-19(17)27-22(16)18(24)10-8-15-9-11-20(26-13-12-23)21(14-15)25-2/h4-11,14H,3,13H2,1-2H3/b10-8+
InChIKeyNRYQIRIMEYEAFZ-CSKARUKUSA-N
MW361.40 g/mol
LogP4.80
Rot. Bonds7

About 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile

2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 8831061) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
PubChem CID8831061
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCCc1c(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)oc2ccccc12
InChIInChI=1S/C22H19NO4/c1-3-16-17-6-4-5-7-19(17)27-22(16)18(24)10-8-15-9-11-20(26-13-12-23)21(14-15)25-2/h4-11,14H,3,13H2,1-2H3/b10-8+
InChIKeyNRYQIRIMEYEAFZ-CSKARUKUSA-N
XLogP4.80
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 4812885
2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
CID 8829069
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
2-[4-[(E)-3-[1-(difluoromethoxy)naphthalen-2-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 8863022
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2477610
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
ethyl 3-[(4-formyl-2-methoxyphenoxy)methyl]-1-benzofuran-2-carboxylate
CID 39411894
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479813
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654
2-[2-methoxy-4-[(E)-3-(1-methylcyclopropyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 8827378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (CID 8831061) is 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is CCc1c(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)oc2ccccc12.
What is the InChIKey of 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is NRYQIRIMEYEAFZ-CSKARUKUSA-N. The full InChI is InChI=1S/C22H19NO4/c1-3-16-17-6-4-5-7-19(17)27-22(16)18(24)10-8-15-9-11-20(26-13-12-23)21(14-15)25-2/h4-11,14H,3,13H2,1-2H3/b10-8+.
What are the key properties of 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 361.40 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 8831061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).